MMsINC Database Search


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MMsINC code: MMs01797241

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C18H19N3O/c22-18(20-12-6-2-1-3-7-12)16-10-14-13-8-4-5-9-15(13)21-17(14)11-19-16/h4-5,8-12,21H,1-3,6-7H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.94 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.03351	SlogP: 3.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0271632	Sterimol/B1: 2.45957	Sterimol/B2: 3.00004	Sterimol/B3: 3.53534
Sterimol/B4: 6.57717	Sterimol/L: 18.1612

Surface and Volume Properties
Accessible surface: 549.152	Positive charged surface: 364.843	Negative charged surface: 173.452	Volume: 291.125
Hydrophobic surface: 471.95	Hydrophilic surface: 77.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.